3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one

C25H19BrClNO3S — CID 68543701

IUPAC3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)C(=Cc2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19BrClNO3S/c1-16-2-4-17(5-3-16)15-32(30,31)24(25(29)18-6-9-21(27)10-7-18)12-19-14-28-23-11-8-20(26)13-22(19)23/h2-14,28H,15H2,1H3
InChIKeyJGRQJJSAVBZHLI-UHFFFAOYSA-N
MW528.86 g/mol
LogP6.73
Rot. Bonds6

About 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one

3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 68543701) has the molecular formula C25H19BrClNO3S and a molecular weight of 528.86 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID68543701
Molecular FormulaC25H19BrClNO3S
Molecular Weight528.86 g/mol
Exact Mass527.00
IUPAC Name3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)C(=Cc2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19BrClNO3S/c1-16-2-4-17(5-3-16)15-32(30,31)24(25(29)18-6-9-21(27)10-7-18)12-19-14-28-23-11-8-20(26)13-22(19)23/h2-14,28H,15H2,1H3
InChIKeyJGRQJJSAVBZHLI-UHFFFAOYSA-N
XLogP6.73
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68945682
1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 68539814
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68539363
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52945449
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-en-1-one
CID 68539584
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 57391632
(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
CID 57396861
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52948275
(4-chlorophenyl)methyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate
CID 10834377
1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68542482

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (CID 68543701) is 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is Cc1ccc(CS(=O)(=O)C(=Cc2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The InChIKey is JGRQJJSAVBZHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClNO3S/c1-16-2-4-17(5-3-16)15-32(30,31)24(25(29)18-6-9-21(27)10-7-18)12-19-14-28-23-11-8-20(26)13-22(19)23/h2-14,28H,15H2,1H3.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 528.86 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 68543701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).